[gmx-users] Minimization of a drug alone

[Ruben Martinez Buey]

Hi Tanos,

I got it with GROMOS96, so I think it is possible with GROMACS as well!

Maybe, the drug it is not a residue in the GROMACS residue database, so
it cannot be recognized by grompp.

Hope this help

Good luck,

with best wishes,

Ruben



"Tanos C. C. França" wrote:

> Hifolks,
> Is it possible to perform a em of a drug alone (do not docked into
> a protein ???) in gromacs ?? I have been trying but grompp do not
> recognize the .top file I generated in the PRODRG server. Is there any
> other way of generating the .top file of my DRG ??????
>
> Thanks a lot in advance.
>
> Tanos C. C. Franca.
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___________________________________________

Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
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